CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190268 (2532456)

Formula C₁₈H₁₃Cl₂FN₂O₃

MW 395.22

InChIKey OTEHVNSYVAMCDF-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.25

logP 5.9191

PSA 75.36

MR 98.352

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.67713

PM7_Total_Energy_ev -4642.83922

PM7_Electronic_Energy_ev -33006.86551

PM7_Dipole_Debye 1.56403

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.814

PM7_LUMO_Energy_ev -1.199

PM7_COSMO_Area_square_ang 366.3

PM7_COSMO_Volue_cubic_ang 418.55

PM7_Electron_Affinity_ev 1.199

PM7_Ionization_Energy_ev 8.814

PM7_Energy_Gap_ev 7.615

PM7_Global_Hardness_ev 3.8075

PM7_Global_Softness_ev 0.262639527248851

PM7_Chemical_Potential_ev -5.0065

PM7_Electronigativity_ev 5.0065

PM7_Back_Donation_Energy_ev -0.951875

PM7_Electrophilicity_ev 3.2915354235062377

OPENEYE_Name 2-[2,6-dichloro-4-(3,5-dimethylisoxazol-4-yl)anilino]-5-fluoro-benzoic acid

SMILES c1cc(cc(c1Nc2c(cc(cc2Cl)c3c(noc3C)C)Cl)C(=O)O)F

Canonical_SMILES Fc1ccc(c(c1)C(=O)O)Nc1c(Cl)cc(cc1Cl)c1c(C)noc1C

InChI 1/C18H13Cl2FN2O3/c1-8-16(9(2)26-23-8)10-5-13(19)17(14(20)6-10)22-15-4-3-11(21)7-12(15)18(24)25/h3-7,22H,1-2H3,(H,24,25)/f/h24H

InChI_3D 1S/C18H13Cl2FN2O3/c1-8-16(9(2)26-23-8)10-5-13(19)17(14(20)6-10)22-15-4-3-11(21)7-12(15)18(24)25/h3-7,22H,1-2H3,(H,24,25)

AuxInfo 1/1/N:17,18,2,1,3,4,5,14,15,6,11,8,12,13,9,7,10,16,25,26,24,20,19,21,23,22/E:(5,6)(13,14)(19,20)(24,25)/F:17,18,2,1,3,4,5,14,15,6,11,8,12,13,9,7,10,16,25,26,24,20,19,23,21,22/E:(5,6)(13,14)(19,20)/rA:39nCCCCCCCCCCCCCCCCCCNNOOOFClClHHHHHHHHHHHHH/rB:d1;;;;d3s4;s6;s5;s1d8;;s2d5;s3d10;d4s10;s7;d7;s8;s14;s15;d14;s9s10;d16;s15s19;s16;s11;s12;s13;s1;s2;s3;s4;s5;s17;s17;s17;s18;s18;s18;s20;s23;/rC:-4.5001,-2.1247,0;-5.4992,-2.0139,0;-1.5834,-.7039,0;-.1825,-1.7277,0;-5.6904,-3.7384,0;-.5888,-.8082,0;;-4.6913,-3.8491,0;-4.1012,-3.0418,0;-1.7695,-2.429,0;-6.0994,-2.8202,0;-2.1758,-1.5096,0;-.7708,-2.5427,0;1.0015,0,0;-.3065,.9518,0;-4.2885,-4.7644,0;1.5883,-.8097,0;-1.2577,1.2604,0;1.3133,.9518,0;-2.3619,-3.2346,0;-3.2944,-4.8732,0;.5008,1.5426,0;-4.8797,-5.5709,0;-7.0933,-2.71,0;-3.1699,-1.4008,0;-.3666,-3.4574,0;-4.2033,-1.7223,0;-5.6986,-1.5554,0;-1.7855,-.2465,0;.3147,-1.7798,0;-5.9854,-4.1421,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;-2.1611,-3.6925,0;-4.6783,-6.0285,0;

Duplicates CHEMBL5190268

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190268.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190268.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190268.sdf

Formula	C₁₈H₁₃Cl₂FN₂O₃
MW	395.22
InChIKey	OTEHVNSYVAMCDF-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.25
logP	5.9191
PSA	75.36
MR	98.352
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.67713
PM7_Total_Energy_ev	-4642.83922
PM7_Electronic_Energy_ev	-33006.86551
PM7_Dipole_Debye	1.56403
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.814
PM7_LUMO_Energy_ev	-1.199
PM7_COSMO_Area_square_ang	366.3
PM7_COSMO_Volue_cubic_ang	418.55
PM7_Electron_Affinity_ev	1.199
PM7_Ionization_Energy_ev	8.814
PM7_Energy_Gap_ev	7.615
PM7_Global_Hardness_ev	3.8075
PM7_Global_Softness_ev	0.262639527248851
PM7_Chemical_Potential_ev	-5.0065
PM7_Electronigativity_ev	5.0065
PM7_Back_Donation_Energy_ev	-0.951875
PM7_Electrophilicity_ev	3.2915354235062377
OPENEYE_Name	2-[2,6-dichloro-4-(3,5-dimethylisoxazol-4-yl)anilino]-5-fluoro-benzoic acid
SMILES	c1cc(cc(c1Nc2c(cc(cc2Cl)c3c(noc3C)C)Cl)C(=O)O)F
Canonical_SMILES	Fc1ccc(c(c1)C(=O)O)Nc1c(Cl)cc(cc1Cl)c1c(C)noc1C
InChI	1/C18H13Cl2FN2O3/c1-8-16(9(2)26-23-8)10-5-13(19)17(14(20)6-10)22-15-4-3-11(21)7-12(15)18(24)25/h3-7,22H,1-2H3,(H,24,25)/f/h24H
InChI_3D	1S/C18H13Cl2FN2O3/c1-8-16(9(2)26-23-8)10-5-13(19)17(14(20)6-10)22-15-4-3-11(21)7-12(15)18(24)25/h3-7,22H,1-2H3,(H,24,25)
AuxInfo	1/1/N:17,18,2,1,3,4,5,14,15,6,11,8,12,13,9,7,10,16,25,26,24,20,19,21,23,22/E:(5,6)(13,14)(19,20)(24,25)/F:17,18,2,1,3,4,5,14,15,6,11,8,12,13,9,7,10,16,25,26,24,20,19,23,21,22/E:(5,6)(13,14)(19,20)/rA:39nCCCCCCCCCCCCCCCCCCNNOOOFClClHHHHHHHHHHHHH/rB:d1;;;;d3s4;s6;s5;s1d8;;s2d5;s3d10;d4s10;s7;d7;s8;s14;s15;d14;s9s10;d16;s15s19;s16;s11;s12;s13;s1;s2;s3;s4;s5;s17;s17;s17;s18;s18;s18;s20;s23;/rC:-4.5001,-2.1247,0;-5.4992,-2.0139,0;-1.5834,-.7039,0;-.1825,-1.7277,0;-5.6904,-3.7384,0;-.5888,-.8082,0;;-4.6913,-3.8491,0;-4.1012,-3.0418,0;-1.7695,-2.429,0;-6.0994,-2.8202,0;-2.1758,-1.5096,0;-.7708,-2.5427,0;1.0015,0,0;-.3065,.9518,0;-4.2885,-4.7644,0;1.5883,-.8097,0;-1.2577,1.2604,0;1.3133,.9518,0;-2.3619,-3.2346,0;-3.2944,-4.8732,0;.5008,1.5426,0;-4.8797,-5.5709,0;-7.0933,-2.71,0;-3.1699,-1.4008,0;-.3666,-3.4574,0;-4.2033,-1.7223,0;-5.6986,-1.5554,0;-1.7855,-.2465,0;.3147,-1.7798,0;-5.9854,-4.1421,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;-2.1611,-3.6925,0;-4.6783,-6.0285,0;
Duplicates	CHEMBL5190268
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190268.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190268.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190268.sdf